[gmx-users] restraints definition in mdp

[Sana Saeed]

hi gromacs experts
i have applied distance, angle and dihedral restraints to my ligand in a protein's pocket so that it doesnt roam around when i turn off all interactions during simulation. do i need to mention about these restraints in the mdp file? i am using gromacs 5.0 and 5.1. i have used intermolecular_interactions directive for defining these restraints. 
MY SECOND QUESTION is that the force constant i used is 41.840 kj/mol/K for angle and dihedral restr. does that mean that the Force constant for distance restraint is also 41.840? as i am calculating free energy of restraints (part of absolute binding F.E) so i need force constant for distance also. 

[ intermolecular-interactions ]
[ distance_restraints ]
;   i     j type label      funct         lo        up1        up2     weight
  768  2131 1     0          1   0.640512   0.840512    1.84051          1

[ angle_restraints ]
;   ai    aj    ak    al  type    thA      fcA    multA  thB      fcB    multB
   770   768    2131  768  1      43.420    0.0   1      43.420   41.840    1
   768   2131   2125  2131 1     114.89    0.0   1      114.89   41.840    1

[ dihedral_restraints ]
;   ai    aj    ak    al  type    phiA     dphiA  fcA    phiB      dphiB  fcB
  782  770   768   2131  1       -152.840  0.0  0.0    -152.840    0.0  41.840
  770  768   2131  2125  1       -46.638  0.0  0.0     -46.638     0.0  41.840
  768  2131  2125  2132  1       -42.465   0.0  0.0    -42.465     0.0  41.840

 
Sana Saeed Khan,
Research Assistant
Chemoinformatics Lab
Graduate Student, MS bioinfo
Department of Bioinformatics
Soongsil University, Seoul, South Korea.